CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108054_s0 (8617)

Formula C₂₀H₂₇NO₇

MW 393.44

InChIKey BXTBNWQAOZKZTN-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 2.6881

PSA 103.32

MR 102.301

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.39692

PM7_Total_Energy_ev -5073.73664

PM7_Electronic_Energy_ev -43097.65447

PM7_Dipole_Debye 5.57157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.684

PM7_LUMO_Energy_ev -0.575

PM7_COSMO_Area_square_ang 396.45

PM7_COSMO_Volue_cubic_ang 477.86

PM7_Electron_Affinity_ev 0.575

PM7_Ionization_Energy_ev 8.684

PM7_Energy_Gap_ev 8.109

PM7_Global_Hardness_ev 4.0545

PM7_Global_Softness_ev 0.24663953631767171

PM7_Chemical_Potential_ev -4.6295

PM7_Electronigativity_ev 4.6295

PM7_Back_Donation_Energy_ev -1.013625

PM7_Electrophilicity_ev 2.6430225983475153

OPENEYE_Name (2~{S})-~{N}-~{tert}-butyl-3-hydroxy-2-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-carboxamide

SMILES c1c(cc(c(c1OC)OC)OC)CC2=C(C(OC2=O)(C(=O)NC(C)(C)C)C)O

Canonical_SMILES COc1cc(CC2=C(O)[C@@](OC2=O)(C)C(=O)NC(C)(C)C)cc(c1OC)OC

InChI 1/C20H27NO7/c1-19(2,3)21-18(24)20(4)16(22)12(17(23)28-20)8-11-9-13(25-5)15(27-7)14(10-11)26-6/h9-10,22H,8H2,1-7H3,(H,21,24)/f/h21H

InChI_3D 1S/C20H27NO7/c1-19(2,3)21-18(24)20(4)16(22)12(17(23)28-20)8-11-9-13(25-5)15(27-7)14(10-11)26-6/h9-10,22H,8H2,1-7H3,(H,21,24)/t20-/m0/s1

AuxInfo 1/1/N:13,14,15,12,16,17,18,19,1,2,3,7,4,5,6,8,9,10,20,11,21,25,22,23,26,27,28,24/E:(1,2,3)(5,6)(9,10)(13,14)(25,26)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;d7;s7;;s8s10;s11;;;;;;;s3s7;s13s14s15;s10s20;d9;d10;s9s11;s8;s4s16;s5s17;s6s18;s1;s2;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;s25;/rC:-.7695,-2.5294,0;-2.1718,-1.5078,0;-1.1777,-1.6165,0;-1.3614,-3.3419,0;-2.7637,-2.3202,0;-2.3615,-3.2414,0;;1.0015,0,0;-.3065,.9518,0;2.1899,2.4664,0;1.3133,.9518,0;2.2261,.5435,0;2.6927,5.064,0;3.0572,3.6975,0;1.3263,4.6994,0;.0415,-4.3576,0;-4.349,-3.018,0;-2.5448,-4.9637,0;-.5888,-.8082,0;2.1918,4.1985,0;1.6908,3.333,0;-1.2577,1.2604,0;3.1899,2.4653,0;.5008,1.5426,0;1.5883,-.8097,0;-.9532,-4.2547,0;-3.7578,-2.2114,0;-2.9504,-4.0496,0;-.2722,-2.5816,0;-2.3739,-1.0504,0;2.4303,.9999,0;2.022,.0871,0;2.6826,.3393,0;2.2599,5.3144,0;3.1254,4.8135,0;2.9431,5.4967,0;3.3077,4.1303,0;2.8068,3.2648,0;3.49,3.4471,0;1.5767,5.1321,0;1.0758,4.2666,0;.8935,4.9498,0;.093,-3.8603,0;-.0099,-4.855,0;.5389,-4.4091,0;-3.9457,-3.3136,0;-4.7523,-2.7223,0;-4.6446,-3.4212,0;-2.0878,-4.7609,0;-3.0019,-5.1665,0;-2.342,-5.4207,0;-.993,-.5138,0;-.1847,-1.1027,0;1.1908,3.3335,0;1.3844,-1.2663,0;

Duplicates CHEMBL108054_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108054_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108054_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108054_s0.sdf

Formula	C₂₀H₂₇NO₇
MW	393.44
InChIKey	BXTBNWQAOZKZTN-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	2.6881
PSA	103.32
MR	102.301
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.39692
PM7_Total_Energy_ev	-5073.73664
PM7_Electronic_Energy_ev	-43097.65447
PM7_Dipole_Debye	5.57157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.684
PM7_LUMO_Energy_ev	-0.575
PM7_COSMO_Area_square_ang	396.45
PM7_COSMO_Volue_cubic_ang	477.86
PM7_Electron_Affinity_ev	0.575
PM7_Ionization_Energy_ev	8.684
PM7_Energy_Gap_ev	8.109
PM7_Global_Hardness_ev	4.0545
PM7_Global_Softness_ev	0.24663953631767171
PM7_Chemical_Potential_ev	-4.6295
PM7_Electronigativity_ev	4.6295
PM7_Back_Donation_Energy_ev	-1.013625
PM7_Electrophilicity_ev	2.6430225983475153
OPENEYE_Name	(2~{S})-~{N}-~{tert}-butyl-3-hydroxy-2-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-carboxamide
SMILES	c1c(cc(c(c1OC)OC)OC)CC2=C(C(OC2=O)(C(=O)NC(C)(C)C)C)O
Canonical_SMILES	COc1cc(CC2=C(O)[C@@](OC2=O)(C)C(=O)NC(C)(C)C)cc(c1OC)OC
InChI	1/C20H27NO7/c1-19(2,3)21-18(24)20(4)16(22)12(17(23)28-20)8-11-9-13(25-5)15(27-7)14(10-11)26-6/h9-10,22H,8H2,1-7H3,(H,21,24)/f/h21H
InChI_3D	1S/C20H27NO7/c1-19(2,3)21-18(24)20(4)16(22)12(17(23)28-20)8-11-9-13(25-5)15(27-7)14(10-11)26-6/h9-10,22H,8H2,1-7H3,(H,21,24)/t20-/m0/s1
AuxInfo	1/1/N:13,14,15,12,16,17,18,19,1,2,3,7,4,5,6,8,9,10,20,11,21,25,22,23,26,27,28,24/E:(1,2,3)(5,6)(9,10)(13,14)(25,26)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;d7;s7;;s8s10;s11;;;;;;;s3s7;s13s14s15;s10s20;d9;d10;s9s11;s8;s4s16;s5s17;s6s18;s1;s2;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;s25;/rC:-.7695,-2.5294,0;-2.1718,-1.5078,0;-1.1777,-1.6165,0;-1.3614,-3.3419,0;-2.7637,-2.3202,0;-2.3615,-3.2414,0;;1.0015,0,0;-.3065,.9518,0;2.1899,2.4664,0;1.3133,.9518,0;2.2261,.5435,0;2.6927,5.064,0;3.0572,3.6975,0;1.3263,4.6994,0;.0415,-4.3576,0;-4.349,-3.018,0;-2.5448,-4.9637,0;-.5888,-.8082,0;2.1918,4.1985,0;1.6908,3.333,0;-1.2577,1.2604,0;3.1899,2.4653,0;.5008,1.5426,0;1.5883,-.8097,0;-.9532,-4.2547,0;-3.7578,-2.2114,0;-2.9504,-4.0496,0;-.2722,-2.5816,0;-2.3739,-1.0504,0;2.4303,.9999,0;2.022,.0871,0;2.6826,.3393,0;2.2599,5.3144,0;3.1254,4.8135,0;2.9431,5.4967,0;3.3077,4.1303,0;2.8068,3.2648,0;3.49,3.4471,0;1.5767,5.1321,0;1.0758,4.2666,0;.8935,4.9498,0;.093,-3.8603,0;-.0099,-4.855,0;.5389,-4.4091,0;-3.9457,-3.3136,0;-4.7523,-2.7223,0;-4.6446,-3.4212,0;-2.0878,-4.7609,0;-3.0019,-5.1665,0;-2.342,-5.4207,0;-.993,-.5138,0;-.1847,-1.1027,0;1.1908,3.3335,0;1.3844,-1.2663,0;
Duplicates	CHEMBL108054_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108054_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108054_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108054_s0.sdf